Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches

Non-Small Cell Lung Cancer is the most prevalent type of cancer in lung cancer. Chemotherapy, radiation therapy, and other conventional cancer treatments have a low success rate. Thus, creating new medications is essential to halt the spread of lung cancer. In this study bioactive nature of lochneri...

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Bibliographic Details
Published in:Frontiers in molecular biosciences 2023-02, Vol.10, p.1124563-1124563
Main Authors: Kirubhanand, C, Merciline Leonora, J, Anitha, S, Sangeetha, R, Nachammai, K T, Langeswaran, K, Gowtham Kumar, S
Format: Article
Language:English
Subjects:
anticancer study
lochnericine
Molecular Biosciences
molecular docking
molecular dynamics
non-small lung cancer
quantum chemical calculations
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Summary:Non-Small Cell Lung Cancer is the most prevalent type of cancer in lung cancer. Chemotherapy, radiation therapy, and other conventional cancer treatments have a low success rate. Thus, creating new medications is essential to halt the spread of lung cancer. In this study bioactive nature of lochnericine against Non-Small Cell Lung Cancer (NSCLC) was analyzed using various computational approaches such as quantum chemical calculations, molecular docking, and molecular dynamic simulation. Furthermore, the MTT assay shows the anti-proliferation activity of lochnericine. Using Frontier Molecular Orbital (FMO), the calculated band gap energy value associated with bioactive compounds and the molecule's potential bioactivity is confirmed. The H38 hydrogen atom and O1 oxygen atom in the molecule are effectively electrophilic, and potential nucleophilic attack sites were confirmed through analysis of the Molecular electrostatic potential surface. Furthermore, the electrons within the molecule were delocalized, which confers bioactivity on the title molecule and was authorized through Mulliken atomic charge distribution analysis. A molecular docking study revealed that lochnericine inhibits non-small cell lung cancer-associated targeted protein. The lead molecule and targeted protein complex were stable during molecular dynamics simulation studies till the simulation period. Further, lochnericine demonstrated remarkable anti-proliferative and apoptotic features against A549 lung cancer cells. The current investigation powerfully suggests that lochnericine is a potential candidate for lung cancer.
ISSN:2296-889X
2296-889X
DOI:10.3389/fmolb.2023.1124563